1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene

C26H26S4 — CID 139233035

IUPAC1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene
SMILESCCCCCCc1ccc(-c2sc(-c3sc4scc(C)c4c3C)c3ccccc23)s1
InChIInChI=1S/C26H26S4/c1-4-5-6-7-10-18-13-14-21(28-18)24-19-11-8-9-12-20(19)25(29-24)23-17(3)22-16(2)15-27-26(22)30-23/h8-9,11-15H,4-7,10H2,1-3H3
InChIKeyMAIVYXMJLPHVCD-UHFFFAOYSA-N
MW466.76 g/mol
LogP10.31
Rot. Bonds7

About 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene

1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene (PubChem CID 139233035) has the molecular formula C26H26S4 and a molecular weight of 466.76 g/mol. Its IUPAC name is 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene.

Molecular Properties

Compound Name1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene
PubChem CID139233035
Molecular FormulaC26H26S4
Molecular Weight466.76 g/mol
Exact Mass466.09
IUPAC Name1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene
SMILESCCCCCCc1ccc(-c2sc(-c3sc4scc(C)c4c3C)c3ccccc23)s1
InChIInChI=1S/C26H26S4/c1-4-5-6-7-10-18-13-14-21(28-18)24-19-11-8-9-12-20(19)25(29-24)23-17(3)22-16(2)15-27-26(22)30-23/h8-9,11-15H,4-7,10H2,1-3H3
InChIKeyMAIVYXMJLPHVCD-UHFFFAOYSA-N
XLogP10.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.76
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene
CID 102035811
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene
CID 10667631
2,3-bis(5-hexylthiophen-2-yl)-5-(2-thiophen-2-ylthiophen-3-yl)thiophene
CID 102394967
2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene
CID 102189823
4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene
CID 132597213
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol
CID 640124
2,5-diheptylthiophene
CID 607114
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2-(5-hexylthiophen-2-yl)-1H-pyrrole
CID 129149292
2-(5-tridecylthiophen-2-yl)pyridine
CID 24787944

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene?
The IUPAC name of 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene (CID 139233035) is 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene.
What is the SMILES notation for 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene?
The canonical SMILES for 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene is CCCCCCc1ccc(-c2sc(-c3sc4scc(C)c4c3C)c3ccccc23)s1.
What is the InChIKey of 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene?
The InChIKey is MAIVYXMJLPHVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26S4/c1-4-5-6-7-10-18-13-14-21(28-18)24-19-11-8-9-12-20(19)25(29-24)23-17(3)22-16(2)15-27-26(22)30-23/h8-9,11-15H,4-7,10H2,1-3H3.
What are the key properties of 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene?
1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene has a molecular weight of 466.76 g/mol, XLogP of 10.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene is sourced from PubChem (CID 139233035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).